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Compile Data Set for Download or QSAR

Found 6148 hits with Last Name = 'cote' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9797
PNG
(Lysine Sulfonamide 14h | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(cc1)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-17-13-26(32)14-18-30)29(23-37)10-6-7-19-33-31(38)22-34(27-8-4-3-5-9-27)21-25-11-15-28(16-12-25)36(39)40/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9782
PNG
((2S)-6-{2-[benzyl(phenyl)amino]acetamido}-2-[(4-me...)
Show SMILES CC(C)CN([C@@H](CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H41N3O5S/c1-25(2)22-35(41(39,40)29-19-17-26(3)18-20-29)30(32(37)38)16-10-11-21-33-31(36)24-34(28-14-8-5-9-15-28)23-27-12-6-4-7-13-27/h4-9,12-15,17-20,25,30H,10-11,16,21-24H2,1-3H3,(H,33,36)(H,37,38)/t30-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9804
PNG
(Lysine Sulfonamide 14m | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-16-14-27(33)15-17-30)29(23-37)13-6-7-18-34-31(38)22-35(28-11-4-3-5-12-28)21-25-9-8-10-26(32)19-25/h3-5,8-12,14-17,19,24,29,37H,6-7,13,18,20-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9799
PNG
(Lysine Sulfonamide 14i | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(c1)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)30-16-14-26(32)15-17-30)29(23-37)12-6-7-18-33-31(38)22-34(27-10-4-3-5-11-27)21-25-9-8-13-28(19-25)36(39)40/h3-5,8-11,13-17,19,24,29,37H,6-7,12,18,20-23,32H2,1-2H3,(H,33,38)/t29-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9835
PNG
(1-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1cccs1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H42N4O6S2/c1-23(2)14-16-35(43(38,39)28-11-9-25(32)10-12-28)26(21-36)6-3-4-15-33-31(37)34(20-27-7-5-17-42-27)19-24-8-13-29-30(18-24)41-22-40-29/h5,7-13,17-18,23,26,36H,3-4,6,14-16,19-22,32H2,1-2H3,(H,33,37)/t26-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9798
PNG
(Lysine Sulfonamide 13i | N-[(5S)-6-hydroxy-5-[(4-m...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(c1)N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H42N4O6S/c1-25(2)21-35(43(41,42)31-17-15-26(3)16-18-31)30(24-37)13-7-8-19-33-32(38)23-34(28-11-5-4-6-12-28)22-27-10-9-14-29(20-27)36(39)40/h4-6,9-12,14-18,20,25,30,37H,7-8,13,19,21-24H2,1-3H3,(H,33,38)/t30-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9801
PNG
(Lysine Sulfonamide 14j | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)29-17-15-26(32)16-18-29)28(23-37)13-8-9-19-33-31(38)22-34(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)36(39)40/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,32H2,1-2H3,(H,33,38)/t28-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9784
PNG
((2S)-6-[(2S)-2-amino-3-phenylpropanamido]-2-[(4-me...)
Show SMILES CC(C)CN([C@@H](CCCCNC(=O)[C@@H](N)Cc1ccccc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H37N3O5S/c1-19(2)18-29(35(33,34)22-14-12-20(3)13-15-22)24(26(31)32)11-7-8-16-28-25(30)23(27)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24H,7-8,11,16-18,27H2,1-3H3,(H,28,30)(H,31,32)/t23-,24-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9794
PNG
(Lysine Sulfonamide 14f | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)c1OC |r|
Show InChI InChI=1S/C33H46N4O6S/c1-25(2)21-37(44(40,41)30-18-16-27(34)17-19-30)29(24-38)14-8-9-20-35-32(39)23-36(28-12-6-5-7-13-28)22-26-11-10-15-31(42-3)33(26)43-4/h5-7,10-13,15-19,25,29,38H,8-9,14,20-24,34H2,1-4H3,(H,35,39)/t29-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9831
PNG
(1-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H42N4O8S/c1-23(2)17-37(46(40,41)28-10-8-26(34)9-11-28)27(20-38)5-3-4-14-35-33(39)36(18-24-6-12-29-31(15-24)44-21-42-29)19-25-7-13-30-32(16-25)45-22-43-30/h6-13,15-16,23,27,38H,3-5,14,17-22,34H2,1-2H3,(H,35,39)/t27-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9825
PNG
(1-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1cccs1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H40N4O6S2/c1-22(2)17-34(42(37,38)27-11-9-24(31)10-12-27)25(20-35)6-3-4-14-32-30(36)33(19-26-7-5-15-41-26)18-23-8-13-28-29(16-23)40-21-39-28/h5,7-13,15-16,22,25,35H,3-4,6,14,17-21,31H2,1-2H3,(H,32,36)/t25-/m0/s1
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2n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50429069
PNG
(CHEMBL2335736)
Show SMILES COc1cc2CCN3CC[C@@](O)(C[C@@H]3c2cc1O)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-28-19-10-13-6-8-25-9-7-20(27,12-17(25)16(13)11-18(19)26)14-2-4-15(5-3-14)29-21(22,23)24/h2-5,10-11,17,26-27H,6-9,12H2,1H3/t17-,20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins


Bioorg Med Chem Lett 23: 1498-501 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.046
BindingDB Entry DOI: 10.7270/Q290255G
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9827
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)N(=O)=O)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H41N5O8S/c1-23(2)18-36(46(42,43)29-13-9-26(33)10-14-29)28(21-38)5-3-4-16-34-32(39)35(19-24-6-11-27(12-7-24)37(40)41)20-25-8-15-30-31(17-25)45-22-44-30/h6-15,17,23,28,38H,3-5,16,18-22,33H2,1-2H3,(H,34,39)/t28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9828
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H41FN4O6S/c1-23(2)18-37(44(40,41)29-13-11-27(34)12-14-29)28(21-38)5-3-4-16-35-32(39)36(19-24-6-9-26(33)10-7-24)20-25-8-15-30-31(17-25)43-22-42-30/h6-15,17,23,28,38H,3-5,16,18-22,34H2,1-2H3,(H,35,39)/t28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9785
PNG
((2S)-6-[(2S)-2-(methylamino)-3-phenylpropanamido]-...)
Show SMILES CN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N(CC(C)C)S(=O)(=O)c1ccc(C)cc1)C(O)=O |r|
Show InChI InChI=1S/C27H39N3O5S/c1-20(2)19-30(36(34,35)23-15-13-21(3)14-16-23)25(27(32)33)12-8-9-17-29-26(31)24(28-4)18-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24-25,28H,8-9,12,17-19H2,1-4H3,(H,29,31)(H,32,33)/t24-,25-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9836
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)N(=O)=O)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/t29-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9830
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C33H44N4O7S/c1-24(2)19-37(45(40,41)30-14-10-27(34)11-15-30)28(22-38)6-4-5-17-35-33(39)36(20-25-7-12-29(42-3)13-8-25)21-26-9-16-31-32(18-26)44-23-43-31/h7-16,18,24,28,38H,4-6,17,19-23,34H2,1-3H3,(H,35,39)/t28-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9840
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1cccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 |r|
Show InChI InChI=1S/C34H46N4O7S/c1-25(2)16-18-38(46(41,42)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(40)37(21-26-7-6-9-30(19-26)43-3)22-27-10-15-32-33(20-27)45-24-44-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9802
PNG
(Lysine Sulfonamide 14k | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1F)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)29-17-15-26(33)16-18-29)28(23-37)13-8-9-19-34-31(38)22-35(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)32/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9803
PNG
(Lysine Sulfonamide 14l | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccc(F)cc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-27(33)16-18-30)29(23-37)10-6-7-19-34-31(38)22-35(28-8-4-3-5-9-28)21-25-11-13-26(32)14-12-25/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9787
PNG
(Lysine Sulfonamide 14a | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-27(32)17-19-30)29(24-36)15-9-10-20-33-31(37)23-34(28-13-7-4-8-14-28)22-26-11-5-3-6-12-26/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9793
PNG
(2-{[(2,3-dimethoxyphenyl)methyl](phenyl)amino}-N-[...)
Show SMILES COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC |r|
Show InChI InChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-19-17-27(3)18-20-31)30(25-38)15-9-10-21-35-33(39)24-36(29-13-7-6-8-14-29)23-28-12-11-16-32(42-4)34(28)43-5/h6-8,11-14,16-20,26,30,38H,9-10,15,21-25H2,1-5H3,(H,35,39)/t30-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9792
PNG
(Lysine Sulfonamide 14e | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H44N4O5S/c1-25(2)21-36(42(39,40)31-18-14-27(33)15-19-31)29(24-37)11-7-8-20-34-32(38)23-35(28-9-5-4-6-10-28)22-26-12-16-30(41-3)17-13-26/h4-6,9-10,12-19,25,29,37H,7-8,11,20-24,33H2,1-3H3,(H,34,38)/t29-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9829
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)C(F)(F)F)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H41F3N4O6S/c1-23(2)18-40(47(43,44)29-13-11-27(37)12-14-29)28(21-41)5-3-4-16-38-32(42)39(19-24-6-9-26(10-7-24)33(34,35)36)20-25-8-15-30-31(17-25)46-22-45-30/h6-15,17,23,28,41H,3-5,16,18-22,37H2,1-2H3,(H,38,42)/t28-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9841
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1cccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1 |r|
Show InChI InChI=1S/C34H46N4O6S2/c1-25(2)16-18-38(46(40,41)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(45)37(21-26-7-6-9-30(19-26)42-3)22-27-10-15-32-33(20-27)44-24-43-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9824
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H42N4O6S/c1-24(2)19-36(43(39,40)29-14-12-27(33)13-15-29)28(22-37)10-6-7-17-34-32(38)35(20-25-8-4-3-5-9-25)21-26-11-16-30-31(18-26)42-23-41-30/h3-5,8-9,11-16,18,24,28,37H,6-7,10,17,19-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9796
PNG
(Lysine Sulfonamide 14g | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1OC |r|
Show InChI InChI=1S/C33H46N4O6S/c1-25(2)21-37(44(40,41)30-16-14-27(34)15-17-30)29(24-38)12-8-9-19-35-33(39)23-36(28-10-6-5-7-11-28)22-26-13-18-31(42-3)32(20-26)43-4/h5-7,10-11,13-18,20,25,29,38H,8-9,12,19,21-24,34H2,1-4H3,(H,35,39)/t29-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9845
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1ccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC |r|
Show InChI InChI=1S/C35H48N4O7S2/c1-25(2)16-18-39(48(41,42)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(47)38(21-26-8-14-31(43-3)33(19-26)44-4)22-27-9-15-32-34(20-27)46-24-45-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,47)/t29-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9839
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C34H46N4O7S/c1-25(2)17-19-38(46(41,42)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(40)37(21-26-7-12-30(43-3)13-8-26)22-27-9-16-32-33(20-27)45-24-44-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9838
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(cc1)C(F)(F)F)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/t29-/m0/s1
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3n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9844
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1ccc(CN(Cc2ccc3OCOc3c2)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC |r|
Show InChI InChI=1S/C35H48N4O8S/c1-25(2)16-18-39(48(42,43)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(41)38(21-26-8-14-31(44-3)33(19-26)45-4)22-27-9-15-32-34(20-27)47-24-46-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,41)/t29-/m0/s1
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3n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9823
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-28(33)16-18-30)29(23-37)10-6-7-19-34-31(38)35(21-25-8-4-3-5-9-25)22-26-11-13-27(32)14-12-26/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9795
PNG
(2-{[(3,4-dimethoxyphenyl)methyl](phenyl)amino}-N-[...)
Show SMILES COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1OC |r|
Show InChI InChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-17-14-27(3)15-18-31)30(25-38)13-9-10-20-35-34(39)24-36(29-11-7-6-8-12-29)23-28-16-19-32(42-4)33(21-28)43-5/h6-8,11-12,14-19,21,26,30,38H,9-10,13,20,22-25H2,1-5H3,(H,35,39)/t30-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9843
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES COc1ccc(CN(Cc2ccc3OCOc3c2)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1 |r|
Show InChI InChI=1S/C34H46N4O6S2/c1-25(2)17-19-38(46(40,41)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(45)37(21-26-7-12-30(42-3)13-8-26)22-27-9-16-32-33(20-27)44-24-43-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9814
PNG
((2S)-6-{[benzyl(pyridin-4-ylmethyl)carbamoyl]amino...)
Show SMILES CC(C)CN([C@@H](CCCCNC(=O)N(Cc1ccccc1)Cc1ccncc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C31H40N4O5S/c1-24(2)21-35(41(39,40)28-14-12-25(3)13-15-28)29(30(36)37)11-7-8-18-33-31(38)34(22-26-9-5-4-6-10-26)23-27-16-19-32-20-17-27/h4-6,9-10,12-17,19-20,24,29H,7-8,11,18,21-23H2,1-3H3,(H,33,38)(H,36,37)/t29-/m0/s1
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3.70 -48.9n/an/an/an/an/a4.730



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9800
PNG
(Lysine Sulfonamide 13j | N-[(5S)-6-hydroxy-5-[(4-m...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1N(=O)=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H42N4O6S/c1-25(2)21-35(43(41,42)30-18-16-26(3)17-19-30)29(24-37)14-9-10-20-33-32(38)23-34(28-12-5-4-6-13-28)22-27-11-7-8-15-31(27)36(39)40/h4-8,11-13,15-19,25,29,37H,9-10,14,20-24H2,1-3H3,(H,33,38)/t29-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50429069
PNG
(CHEMBL2335736)
Show SMILES COc1cc2CCN3CC[C@@](O)(C[C@@H]3c2cc1O)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C21H22F3NO4/c1-28-19-10-13-6-8-25-9-7-20(27,12-17(25)16(13)11-18(19)26)14-2-4-15(5-3-14)29-21(22,23)24/h2-5,10-11,17,26-27H,6-9,12H2,1H3/t17-,20-/m1/s1
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4n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins


Bioorg Med Chem Lett 23: 1498-501 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.046
BindingDB Entry DOI: 10.7270/Q290255G
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50429068
PNG
(CHEMBL2335740)
Show SMILES COc1cc2CCN3CC[C@@](O)(C[C@@H]3c2cc1O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H22ClNO3/c1-25-19-10-13-6-8-22-9-7-20(24,14-2-4-15(21)5-3-14)12-17(22)16(13)11-18(19)23/h2-5,10-11,17,23-24H,6-9,12H2,1H3/t17-,20-/m1/s1
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4n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins


Bioorg Med Chem Lett 23: 1498-501 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.046
BindingDB Entry DOI: 10.7270/Q290255G
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9833
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2OCOc12)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H44N4O6S/c1-25(2)18-20-37(44(40,41)30-16-14-28(34)15-17-30)29(23-38)12-6-7-19-35-33(39)36(21-26-9-4-3-5-10-26)22-27-11-8-13-31-32(27)43-24-42-31/h3-5,8-11,13-17,25,29,38H,6-7,12,18-24,34H2,1-2H3,(H,35,39)/t29-/m0/s1
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4n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9834
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H44N4O6S/c1-25(2)17-19-37(44(40,41)30-14-12-28(34)13-15-30)29(23-38)10-6-7-18-35-33(39)36(21-26-8-4-3-5-9-26)22-27-11-16-31-32(20-27)43-24-42-31/h3-5,8-9,11-16,20,25,29,38H,6-7,10,17-19,21-24,34H2,1-2H3,(H,35,39)/t29-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9837
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9821
PNG
(3-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccc2OCOc12)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H42N4O6S/c1-24(2)19-36(43(39,40)29-16-14-27(33)15-17-29)28(22-37)12-6-7-18-34-32(38)35(20-25-9-4-3-5-10-25)21-26-11-8-13-30-31(26)42-23-41-30/h3-5,8-11,13-17,24,28,37H,6-7,12,18-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9846
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2OCCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C34H45FN4O6S/c1-25(2)16-18-39(46(42,43)31-13-11-29(36)12-14-31)30(24-40)5-3-4-17-37-34(41)38(22-26-6-9-28(35)10-7-26)23-27-8-15-32-33(21-27)45-20-19-44-32/h6-15,21,25,30,40H,3-5,16-20,22-24,36H2,1-2H3,(H,37,41)/t30-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50429067
PNG
(CHEMBL2335737)
Show SMILES Cc1cc2CCN3CC[C@@](O)(C[C@@H]3c2cc1O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C20H22ClNO2/c1-13-10-14-6-8-22-9-7-20(24,15-2-4-16(21)5-3-15)12-18(22)17(14)11-19(13)23/h2-5,10-11,18,23-24H,6-9,12H2,1H3/t18-,20-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



Sanofi US

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins


Bioorg Med Chem Lett 23: 1498-501 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.046
BindingDB Entry DOI: 10.7270/Q290255G
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9832
PNG
(3-[(5S)-5-[(4-aminobenzene)(3-methylbutyl)sulfonam...)
Show SMILES CC(C)CCN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C32H44N4O4S/c1-26(2)20-22-36(41(39,40)31-18-16-29(33)17-19-31)30(25-37)15-9-10-21-34-32(38)35(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-8,11-14,16-19,26,30,37H,9-10,15,20-25,33H2,1-2H3,(H,34,38)/t30-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9774
PNG
((2S)-6-[(2S)-2-hydroxy-3-phenylpropanamido]-2-[(4-...)
Show SMILES CC(C)CN([C@@H](CCCCNC(=O)[C@@H](O)Cc1ccccc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H36N2O6S/c1-19(2)18-28(35(33,34)22-14-12-20(3)13-15-22)23(26(31)32)11-7-8-16-27-25(30)24(29)17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23-24,29H,7-8,11,16-18H2,1-3H3,(H,27,30)(H,31,32)/t23-,24-/m0/s1
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6.20 -47.6n/an/an/an/an/a4.730



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9826
PNG
(1-[(5S)-5-[(4-aminobenzene)(2-methylpropyl)sulfona...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccsc1)Cc1ccc2OCOc2c1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C30H40N4O6S2/c1-22(2)16-34(42(37,38)27-9-7-25(31)8-10-27)26(19-35)5-3-4-13-32-30(36)33(18-24-12-14-41-20-24)17-23-6-11-28-29(15-23)40-21-39-28/h6-12,14-15,20,22,26,35H,3-5,13,16-19,21,31H2,1-2H3,(H,32,36)/t26-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Procyon Biopharma Inc.



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 14: 3971-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.049
BindingDB Entry DOI: 10.7270/Q22V2DB2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9806
PNG
(Lysine Sulfonamide 14n | N-[(5S)-5-[(4-aminobenzen...)
Show SMILES CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(N)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C31H43N5O4S/c1-24(2)20-36(41(39,40)30-16-14-26(32)15-17-30)29(23-37)13-6-7-18-34-31(38)22-35(28-11-4-3-5-12-28)21-25-9-8-10-27(33)19-25/h3-5,8-12,14-17,19,24,29,37H,6-7,13,18,20-23,32-33H2,1-2H3,(H,34,38)/t29-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9766
PNG
((2S)-2-[(4-methylbenzene)(2-methylpropyl)sulfonami...)
Show SMILES CC(C)CN([C@@H](CCCCNC(=O)CCc1ccccc1)C(O)=O)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C26H36N2O5S/c1-20(2)19-28(34(32,33)23-15-12-21(3)13-16-23)24(26(30)31)11-7-8-18-27-25(29)17-14-22-9-5-4-6-10-22/h4-6,9-10,12-13,15-16,20,24H,7-8,11,14,17-19H2,1-3H3,(H,27,29)(H,30,31)/t24-/m0/s1
PDB
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Article
PubMed
6.90 -47.4n/an/an/an/an/a4.730



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599]


(Human immunodeficiency virus type 1)
BDBM9791
PNG
(Lysine Sulfonamide 13e | N-[(5S)-6-hydroxy-5-[(4-m...)
Show SMILES COc1ccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H45N3O5S/c1-26(2)22-36(42(39,40)32-19-13-27(3)14-20-32)30(25-37)12-8-9-21-34-33(38)24-35(29-10-6-5-7-11-29)23-28-15-17-31(41-4)18-16-28/h5-7,10-11,13-20,26,30,37H,8-9,12,21-25H2,1-4H3,(H,34,38)/t30-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.30n/an/an/an/an/an/an/an/a



Pharmacor Inc



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-Ser-Gln-Asn-Tyr-Pr...


Bioorg Med Chem Lett 13: 4289-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.058
BindingDB Entry DOI: 10.7270/Q26H4FN2
More data for this
Ligand-Target Pair
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